All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value ("Res. - Ref."; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
MD*, MAD*, RMSD*, max* and min* are the statistical values for the W4-08woMR subset.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| TPSS | TPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 622.13 | 15.1066 | 626.72 | 19.7026 |
| 2 | 410.06 | -0.9070 | 410.58 | -0.3940 |
| 3 | 464.12 | -6.8464 | 464.47 | -6.5034 |
| 4 | 718.80 | 5.7245 | 720.88 | 7.7965 |
| 5 | 351.38 | 7.6349 | 351.69 | 7.9409 |
| 6 | 505.02 | 2.9789 | 505.41 | 3.3729 |
| 7 | 490.19 | 7.9120 | 491.15 | 8.8670 |
| 8 | 484.18 | 9.5511 | 485.24 | 10.6051 |
| 9 | 587.31 | 5.0070 | 588.79 | 6.4880 |
| 10 | 261.26 | 2.4823 | 261.31 | 2.5273 |
| 11 | 233.12 | 8.2629 | 233.16 | 8.2969 |
| 12 | 301.74 | 5.2144 | 301.88 | 5.3514 |
| 13 | 443.29 | 5.0127 | 444.22 | 5.9357 |
| 14 | 151.66 | 16.9382 | 151.77 | 17.0492 |
| 15 | 177.43 | 25.0634 | 177.83 | 25.4574 |
| 16 | 419.00 | -11.9728 | 419.88 | -11.0938 |
| 17 | 549.60 | 13.7086 | 552.28 | 16.3936 |
| 18 | 298.66 | 8.0840 | 298.75 | 8.1660 |
| 19 | 258.04 | -2.5839 | 258.17 | -2.4529 |
| 20 | 343.73 | -3.2121 | 344.12 | -2.8231 |
| 21 | 338.40 | 2.6522 | 338.55 | 2.7952 |
| 22 | 285.67 | 4.8861 | 285.94 | 5.1591 |
| 23 | 210.83 | 2.0531 | 211.07 | 2.2891 |
| 24 | 172.76 | 4.4037 | 173.17 | 4.8147 |
| 25 | 241.52 | 7.1730 | 242.48 | 8.1330 |
| 26 | 225.33 | 0.0644 | 225.83 | 0.5644 |
| 27 | 181.09 | 3.7309 | 181.23 | 3.8679 |
| 28 | 304.14 | -8.5073 | 305.67 | -6.9833 |
| 29 | 287.11 | 1.6591 | 287.33 | 1.8771 |
| 30 | 138.13 | 10.0129 | 138.28 | 10.1639 |
| 31 | 139.57 | 13.1784 | 139.85 | 13.4564 |
| 32 | 106.38 | 4.9167 | 106.51 | 5.0537 |
| 33 | 112.35 | 2.8618 | 112.35 | 2.8628 |
| 34 | 106.55 | -0.6646 | 106.55 | -0.6636 |
| 35 | 138.70 | -2.9355 | 138.71 | -2.9345 |
| 36 | 228.23 | -4.7411 | 228.25 | -4.7191 |
| 37 | 87.24 | 3.0162 | 87.24 | 3.0172 |
| 38 | 198.77 | 8.0320 | 199.02 | 8.2820 |
| 39 | 314.18 | 6.3074 | 314.67 | 6.7984 |
| 40 | 425.17 | 4.7488 | 425.78 | 5.3608 |
| 41 | 265.93 | -0.2285 | 266.10 | -0.0635 |
| 42 | 405.35 | -0.1740 | 405.69 | 0.1710 |
| 43 | 299.75 | 1.7276 | 299.87 | 1.8496 |
| 44 | 128.40 | -18.6171 | 128.40 | -18.6161 |
| 45 | 221.59 | -6.8924 | 221.59 | -6.8914 |
| 46 | 254.22 | -5.5071 | 254.22 | -5.5061 |
| 47 | 183.01 | 1.6642 | 183.02 | 1.6652 |
| 48 | 156.09 | 3.3404 | 156.09 | 3.3414 |
| 49 | 126.63 | 5.8130 | 126.63 | 5.8140 |
| 50 | 62.16 | 9.0846 | 62.17 | 9.0866 |
| 51 | 45.80 | 6.7635 | 45.81 | 6.7665 |
| 52 | 249.32 | 7.0507 | 250.17 | 7.9007 |
| 53 | 89.46 | 1.7279 | 89.46 | 1.7299 |
| 54 | 185.12 | 1.2125 | 185.34 | 1.4275 |
| 55 | 106.84 | -0.6568 | 106.85 | -0.6548 |
| 56 | 130.16 | 3.6922 | 130.16 | 3.6942 |
| 57 | 71.71 | 6.2588 | 71.71 | 6.2608 |
| 58 | 66.63 | 3.8330 | 66.64 | 3.8370 |
| 59 | 116.54 | -1.0516 | 116.54 | -1.0456 |
| 60 | 108.97 | 4.7161 | 108.97 | 4.7211 |
| 61 | 61.12 | 1.3747 | 61.13 | 1.3837 |
| 62 | 7.93 | 5.2567 | 8.08 | 5.4087 |
| 63 | 67.51 | 0.0450 | 67.51 | 0.0500 |
| 64 | 84.42 | -0.5733 | 84.42 | -0.5713 |
| 65 | 288.51 | 7.2231 | 289.36 | 8.0701 |
| 66 | 96.66 | -8.5842 | 96.66 | -8.5822 |
| 67 | 179.05 | -3.4738 | 179.05 | -3.4718 |
| 68 | 90.14 | 7.0383 | 90.14 | 7.0393 |
| 69 | 187.78 | 5.1933 | 187.82 | 5.2303 |
| 70 | 313.71 | 0.2933 | 313.87 | 0.4503 |
| 71 | 162.08 | 3.4326 | 162.12 | 3.4736 |
| 72 | 74.10 | 0.5344 | 74.11 | 0.5434 |
| 73 | 220.58 | 7.4140 | 220.83 | 7.6640 |
| 74 | 158.42 | -5.3576 | 158.43 | -5.3526 |
| 75 | 118.76 | -3.8593 | 118.78 | -3.8413 |
| 76 | 76.52 | 2.5970 | 76.52 | 2.6000 |
| 77 | 334.31 | 9.3551 | 335.31 | 10.3631 |
| 78 | 187.37 | -5.6848 | 187.37 | -5.6828 |
| 79 | 142.55 | -0.1573 | 142.56 | -0.1543 |
| 80 | 169.58 | -2.6399 | 169.58 | -2.6379 |
| 81 | 112.59 | 6.7710 | 112.59 | 6.7730 |
| 82 | 137.29 | 4.5677 | 137.29 | 4.5687 |
| 83 | 306.84 | -2.2552 | 307.18 | -1.9222 |
| 84 | 361.27 | 1.3387 | 361.57 | 1.6437 |
| 85 | 452.66 | 6.5806 | 453.22 | 7.1406 |
| 86 | 568.20 | 4.1025 | 569.19 | 5.0885 |
| 87 | 444.07 | 4.6296 | 444.71 | 5.2666 |
| 88 | 282.79 | 3.3696 | 282.86 | 3.4416 |
| 89 | 376.10 | 1.4410 | 376.40 | 1.7420 |
| 90 | 389.22 | -0.9217 | 389.29 | -0.8517 |
| 91 | 208.30 | 2.4050 | 208.32 | 2.4320 |
| 92 | 240.53 | 12.6548 | 240.58 | 12.6958 |
| 93 | 282.18 | 11.3261 | 282.24 | 11.3911 |
| 94 | 155.12 | 7.6910 | 155.16 | 7.7260 |
| 95 | 180.58 | 5.0491 | 180.61 | 5.0761 |
| 96 | 268.12 | -0.9708 | 268.36 | -0.7258 |
| 97 | 107.14 | 13.3584 | 107.23 | 13.4454 |
| 98 | 166.29 | 0.0600 | 166.34 | 0.1070 |
| 99 | 170.05 | 4.9179 | 170.29 | 5.1649 |
| MD | 3.08 | 3.41 | ||
| MAD | 5.31 | 5.53 | ||
| RMSD | 6.87 | 7.19 | ||
| max | 25.06 | 25.46 | ||
| min | -18.62 | -18.62 | ||
| MD* | 2.43 | 2.79 | ||
| MAD* | 4.43 | 4.67 | ||
| RMSD* | 5.52 | 5.93 | ||
| max* | 15.11 | 19.70 | ||
| min* | -11.97 | -11.09 | ||